REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bsz_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGTV LARPGASVKM ScKASGYSFT SYWMHWIKQR PGQGLEWIGG DATA SEQUENCE VYPGDSHTSY NQKFKGKAKL TAVTSASTAY MELSSLTNED SAVYYcTRSG DATA SEQUENCE FDYGNEDWGQ GTTLTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SPRPSETVTc DATA SEQUENCE NVAHPASSTK VDKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 V N 2.395 122.305 119.914 -0.006 0.000 2.876 2 V HA -0.056 4.065 4.120 0.000 0.000 0.240 2 V C 0.312 176.396 176.094 -0.016 0.000 0.972 2 V CA 0.821 63.103 62.300 -0.031 0.000 1.187 2 V CB -1.087 30.637 31.823 -0.166 0.000 0.988 2 V HN 0.340 nan 8.190 nan 0.000 0.484 3 Q N 3.183 123.002 119.800 0.033 0.000 2.259 3 Q HA 0.618 4.958 4.340 0.000 0.000 0.249 3 Q C -0.424 175.598 176.000 0.036 0.000 0.914 3 Q CA -0.444 55.372 55.803 0.021 0.000 0.904 3 Q CB 2.491 31.239 28.738 0.016 0.000 1.213 3 Q HN 0.707 nan 8.270 nan 0.000 0.428 4 L N 2.957 124.187 121.223 0.012 0.000 2.529 4 L HA 0.282 4.622 4.340 0.000 0.000 0.260 4 L C -1.187 175.684 176.870 0.001 0.000 0.997 4 L CA -0.287 54.557 54.840 0.007 0.000 0.885 4 L CB 1.409 43.455 42.059 -0.022 0.000 1.185 4 L HN 0.552 nan 8.230 nan 0.000 0.442 5 Q N 2.178 121.977 119.800 -0.002 0.000 2.221 5 Q HA 0.588 4.929 4.340 0.000 0.000 0.242 5 Q C -0.891 175.120 176.000 0.018 0.000 0.940 5 Q CA -0.337 55.473 55.803 0.012 0.000 0.896 5 Q CB 1.976 30.719 28.738 0.008 0.000 1.226 5 Q HN 0.525 nan 8.270 nan 0.000 0.463 6 E N -0.469 119.760 120.200 0.048 0.000 2.431 6 E HA 0.506 4.857 4.350 0.000 0.000 0.268 6 E C -1.060 175.595 176.600 0.092 0.000 0.953 6 E CA -0.793 55.657 56.400 0.083 0.000 0.810 6 E CB 1.810 31.576 29.700 0.109 0.000 1.369 6 E HN 0.658 nan 8.360 nan 0.000 0.440 7 S N -0.588 115.186 115.700 0.123 0.000 2.652 7 S HA 0.562 5.033 4.470 0.000 0.000 0.270 7 S C 0.590 175.242 174.600 0.088 0.000 1.243 7 S CA -0.618 57.643 58.200 0.103 0.000 0.999 7 S CB 1.229 64.500 63.200 0.119 0.000 0.973 7 S HN 0.622 nan 8.310 nan 0.000 0.544 8 G N 0.721 109.560 108.800 0.065 0.000 2.699 8 G HA2 0.383 4.343 3.960 0.000 0.000 0.246 8 G HA3 0.383 4.343 3.960 0.000 0.000 0.246 8 G C 0.021 174.953 174.900 0.054 0.000 1.219 8 G CA -0.559 44.572 45.100 0.052 0.000 0.866 8 G HN 0.835 nan 8.290 nan 0.000 0.572 9 T N -0.738 113.843 114.554 0.045 0.000 2.906 9 T HA 0.232 4.582 4.350 0.000 0.000 0.329 9 T C 0.338 175.057 174.700 0.031 0.000 1.091 9 T CA 0.081 62.207 62.100 0.042 0.000 1.127 9 T CB 0.820 69.709 68.868 0.035 0.000 1.035 9 T HN 0.326 nan 8.240 nan 0.000 0.547 10 V N 3.360 123.294 119.914 0.034 0.000 2.680 10 V HA 0.566 4.686 4.120 0.000 0.000 0.309 10 V C -0.281 175.824 176.094 0.019 0.000 1.052 10 V CA -0.851 61.465 62.300 0.027 0.000 0.908 10 V CB 1.933 33.776 31.823 0.034 0.000 1.001 10 V HN 0.706 nan 8.190 nan 0.000 0.431 11 L N 3.913 125.146 121.223 0.017 0.000 2.406 11 L HA 0.908 5.248 4.340 0.000 0.000 0.272 11 L C -0.423 176.473 176.870 0.043 0.000 0.980 11 L CA -0.269 54.589 54.840 0.030 0.000 0.831 11 L CB 1.555 43.630 42.059 0.027 0.000 1.253 11 L HN 0.841 nan 8.230 nan 0.000 0.406 12 A N 5.130 127.984 122.820 0.056 0.000 2.498 12 A HA 0.804 5.124 4.320 0.000 0.000 0.298 12 A C -1.114 176.503 177.584 0.055 0.000 1.075 12 A CA -0.859 51.205 52.037 0.045 0.000 0.714 12 A CB 1.817 20.833 19.000 0.027 0.000 1.299 12 A HN 0.657 nan 8.150 nan 0.000 0.407 13 R N 0.659 121.182 120.500 0.039 0.000 2.490 13 R HA 0.365 4.705 4.340 0.000 0.000 0.278 13 R C -2.735 173.582 176.300 0.028 0.000 1.069 13 R CA -2.041 54.079 56.100 0.035 0.000 1.080 13 R CB -0.328 29.985 30.300 0.022 0.000 1.030 13 R HN 0.353 nan 8.270 nan 0.000 0.491 14 P HA 0.013 nan 4.420 nan 0.000 0.260 14 P C 0.638 177.947 177.300 0.014 0.000 1.207 14 P CA 1.106 64.220 63.100 0.024 0.000 0.780 14 P CB 0.223 31.936 31.700 0.021 0.000 0.789 15 G N 2.455 111.262 108.800 0.012 0.000 2.238 15 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 15 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 15 G C 0.743 175.642 174.900 -0.002 0.000 0.996 15 G CA 0.108 45.211 45.100 0.004 0.000 0.632 15 G HN 0.724 nan 8.290 nan 0.000 0.503 16 A N -0.176 122.644 122.820 0.001 0.000 2.802 16 A HA 0.779 5.100 4.320 0.000 0.000 0.204 16 A C 1.100 178.675 177.584 -0.015 0.000 1.677 16 A CA 1.762 53.795 52.037 -0.006 0.000 1.023 16 A CB -0.219 18.781 19.000 -0.000 0.000 1.619 16 A HN 2.025 nan 8.150 nan 0.000 0.751 17 S N -3.563 112.125 115.700 -0.021 0.000 2.597 17 S HA 0.523 4.993 4.470 0.000 0.000 0.274 17 S C -1.309 173.264 174.600 -0.045 0.000 1.132 17 S CA -0.001 58.176 58.200 -0.038 0.000 0.835 17 S CB 0.934 64.109 63.200 -0.042 0.000 1.092 17 S HN 2.042 nan 8.310 nan 0.000 0.457 18 V N 0.319 120.192 119.914 -0.069 0.000 3.216 18 V HA 0.836 4.957 4.120 0.000 0.000 0.302 18 V C -1.137 174.891 176.094 -0.109 0.000 1.286 18 V CA -0.931 61.324 62.300 -0.075 0.000 1.048 18 V CB 1.744 33.525 31.823 -0.069 0.000 1.081 18 V HN 1.030 nan 8.190 nan 0.000 0.442 19 K N 1.335 121.678 120.400 -0.095 0.000 2.464 19 K HA 0.843 5.164 4.320 0.000 0.000 0.253 19 K C -1.385 175.182 176.600 -0.054 0.000 0.933 19 K CA -0.815 55.407 56.287 -0.107 0.000 0.801 19 K CB 2.393 34.833 32.500 -0.099 0.000 1.271 19 K HN 0.906 nan 8.250 nan 0.000 0.430 20 M N 1.305 120.867 119.600 -0.063 0.000 2.716 20 M HA 0.400 4.880 4.480 0.000 0.000 0.307 20 M C -0.233 176.233 176.300 0.277 0.000 1.223 20 M CA -0.898 54.440 55.300 0.064 0.000 0.871 20 M CB 2.109 34.713 32.600 0.006 0.000 1.739 20 M HN 0.742 nan 8.290 nan 0.000 0.475 21 S N -0.516 115.397 115.700 0.355 0.000 2.759 21 S HA 0.788 5.259 4.470 0.000 0.000 0.310 21 S C -0.781 174.004 174.600 0.308 0.000 1.123 21 S CA -0.683 57.706 58.200 0.314 0.000 0.959 21 S CB 2.061 65.414 63.200 0.255 0.000 1.172 21 S HN 0.960 nan 8.310 nan 0.000 0.539 22 c N 1.755 120.395 118.600 0.066 0.000 2.656 22 c HA 0.342 4.913 4.570 0.000 0.000 0.339 22 c C -0.806 173.224 174.090 -0.100 0.000 0.788 22 c CA -0.607 55.719 56.329 -0.005 0.000 0.990 22 c CB -0.866 41.588 42.510 -0.092 0.000 1.496 22 c HN 0.865 nan 8.230 nan 0.000 0.674 23 K N 2.172 122.502 120.400 -0.117 0.000 2.448 23 K HA 0.451 4.771 4.320 0.000 0.000 0.278 23 K C 0.490 176.986 176.600 -0.173 0.000 1.009 23 K CA 0.424 56.592 56.287 -0.198 0.000 0.995 23 K CB 1.143 33.562 32.500 -0.135 0.000 0.917 23 K HN 0.798 nan 8.250 nan 0.000 0.481 24 A N 1.748 124.383 122.820 -0.308 0.000 2.312 24 A HA 0.552 4.872 4.320 0.000 0.000 0.328 24 A C -0.591 176.888 177.584 -0.176 0.000 1.158 24 A CA -0.516 51.420 52.037 -0.167 0.000 0.821 24 A CB 0.698 19.538 19.000 -0.267 0.000 1.170 24 A HN 0.657 nan 8.150 nan 0.000 0.490 25 S N 0.240 115.932 115.700 -0.014 0.000 2.461 25 S HA 0.590 5.060 4.470 0.000 0.000 0.245 25 S C 0.115 174.760 174.600 0.074 0.000 1.039 25 S CA 0.102 58.289 58.200 -0.022 0.000 1.077 25 S CB 0.484 63.667 63.200 -0.028 0.000 1.171 25 S HN 2.549 nan 8.310 nan 0.000 0.433 26 G N 1.106 109.948 108.800 0.071 0.000 2.425 26 G HA2 0.046 4.006 3.960 0.000 0.000 0.177 26 G HA3 0.046 4.006 3.960 0.000 0.000 0.177 26 G C -0.449 174.567 174.900 0.194 0.000 0.999 26 G CA 0.271 45.442 45.100 0.119 0.000 0.723 26 G HN 1.718 nan 8.290 nan 0.000 0.491 27 Y N -0.277 119.991 120.300 -0.052 0.000 2.625 27 Y HA 0.819 5.369 4.550 0.000 0.000 0.338 27 Y C 0.007 175.930 175.900 0.038 0.000 1.123 27 Y CA -1.565 56.511 58.100 -0.040 0.000 1.046 27 Y CB 1.040 39.361 38.460 -0.232 0.000 1.299 27 Y HN 0.285 nan 8.280 nan 0.000 0.464 28 S N 2.349 118.104 115.700 0.091 0.000 2.519 28 S HA 0.017 4.487 4.470 0.000 0.000 0.310 28 S C 0.727 175.291 174.600 -0.060 0.000 1.201 28 S CA -0.316 57.902 58.200 0.030 0.000 1.179 28 S CB -0.920 62.353 63.200 0.122 0.000 1.104 28 S HN 0.640 nan 8.310 nan 0.000 0.527 29 F N 4.979 124.688 119.950 -0.402 0.000 2.287 29 F HA -0.107 4.421 4.527 0.001 0.000 0.301 29 F C 2.318 178.040 175.800 -0.130 0.000 1.069 29 F CA 2.044 59.807 58.000 -0.395 0.000 1.372 29 F CB -0.520 38.296 39.000 -0.307 0.000 1.056 29 F HN 0.715 nan 8.300 nan 0.000 0.523 30 T N -4.701 109.787 114.554 -0.110 0.000 3.044 30 T HA 0.075 4.425 4.350 0.000 0.000 0.250 30 T C 1.688 176.319 174.700 -0.115 0.000 1.081 30 T CA 0.756 62.764 62.100 -0.154 0.000 1.040 30 T CB -0.307 68.525 68.868 -0.060 0.000 0.962 30 T HN 0.111 nan 8.240 nan 0.000 0.506 31 S N 0.268 115.944 115.700 -0.039 0.000 2.605 31 S HA 0.383 4.853 4.470 0.000 0.000 0.217 31 S C -0.616 173.842 174.600 -0.237 0.000 0.958 31 S CA -0.556 57.563 58.200 -0.136 0.000 0.919 31 S CB -0.204 62.956 63.200 -0.067 0.000 0.780 31 S HN 0.597 nan 8.310 nan 0.000 0.507 32 Y N -1.764 118.419 120.300 -0.196 0.000 2.698 32 Y HA 0.491 5.042 4.550 0.001 0.000 0.332 32 Y C 0.070 175.765 175.900 -0.341 0.000 1.119 32 Y CA -1.487 56.542 58.100 -0.119 0.000 1.109 32 Y CB 0.844 39.435 38.460 0.218 0.000 1.308 32 Y HN 0.051 nan 8.280 nan 0.000 0.499 33 W N 0.344 121.535 121.300 -0.183 0.000 2.398 33 W HA 0.594 5.254 4.660 0.000 0.000 0.645 33 W C -0.896 175.452 176.519 -0.286 0.000 1.805 33 W CA -0.079 57.058 57.345 -0.346 0.000 0.942 33 W CB 0.288 29.438 29.460 -0.517 0.000 3.378 33 W HN 0.239 nan 8.180 nan 0.000 0.713 34 M N 1.024 120.525 119.600 -0.165 0.000 2.657 34 M HA 0.041 4.522 4.480 0.000 0.000 0.127 34 M C -1.841 174.285 176.300 -0.290 0.000 0.848 34 M CA 0.131 55.300 55.300 -0.217 0.000 0.661 34 M CB -0.527 32.049 32.600 -0.040 0.000 2.712 34 M HN 0.350 nan 8.290 nan 0.000 0.334 35 H N 1.749 120.757 119.070 -0.103 0.000 2.559 35 H HA 0.652 5.208 4.556 0.000 0.000 0.343 35 H C -1.239 173.934 175.328 -0.259 0.000 1.209 35 H CA -0.081 55.969 56.048 0.003 0.000 1.287 35 H CB 0.951 30.798 29.762 0.142 0.000 1.650 35 H HN 0.723 nan 8.280 nan 0.000 0.567 36 W N 1.216 122.597 121.300 0.136 0.000 2.538 36 W HA 0.376 5.037 4.660 0.000 0.000 0.322 36 W C -0.594 175.944 176.519 0.031 0.000 1.028 36 W CA -0.375 57.004 57.345 0.057 0.000 1.228 36 W CB 0.996 30.461 29.460 0.009 0.000 1.356 36 W HN 0.204 nan 8.180 nan 0.000 0.452 37 I N 3.119 123.850 120.570 0.267 0.000 2.460 37 I HA 0.365 4.535 4.170 0.000 0.000 0.298 37 I C -0.111 176.165 176.117 0.264 0.000 0.989 37 I CA -1.465 60.000 61.300 0.276 0.000 1.173 37 I CB 1.650 39.888 38.000 0.396 0.000 1.338 37 I HN 0.365 nan 8.210 nan 0.000 0.456 38 K N 5.116 125.587 120.400 0.118 0.000 2.274 38 K HA 0.388 4.708 4.320 0.000 0.000 0.262 38 K C -0.818 175.777 176.600 -0.009 0.000 0.961 38 K CA -0.513 55.710 56.287 -0.108 0.000 0.833 38 K CB 1.476 33.887 32.500 -0.148 0.000 1.102 38 K HN 0.692 nan 8.250 nan 0.000 0.436 39 Q N 4.940 124.690 119.800 -0.084 0.000 2.347 39 Q HA 0.264 4.605 4.340 0.000 0.000 0.265 39 Q C -1.428 174.540 176.000 -0.052 0.000 1.024 39 Q CA -0.771 55.045 55.803 0.022 0.000 0.731 39 Q CB 1.383 30.229 28.738 0.180 0.000 1.245 39 Q HN 0.533 nan 8.270 nan 0.000 0.472 40 R N 4.777 125.267 120.500 -0.015 0.000 2.474 40 R HA 0.430 4.771 4.340 0.000 0.000 0.295 40 R C -1.882 174.426 176.300 0.013 0.000 0.980 40 R CA -1.879 54.212 56.100 -0.014 0.000 0.934 40 R CB 0.837 31.140 30.300 0.005 0.000 1.101 40 R HN 0.500 nan 8.270 nan 0.000 0.469 41 P HA -0.257 nan 4.420 nan 0.000 0.240 41 P C 0.288 177.603 177.300 0.024 0.000 0.874 41 P CA 1.534 64.645 63.100 0.019 0.000 1.103 41 P CB -0.271 31.442 31.700 0.021 0.000 0.713 42 G N -1.247 107.567 108.800 0.025 0.000 3.324 42 G HA2 -0.014 3.946 3.960 0.000 0.000 0.232 42 G HA3 -0.014 3.946 3.960 0.000 0.000 0.232 42 G C 0.733 175.650 174.900 0.028 0.000 1.213 42 G CA 0.202 45.317 45.100 0.025 0.000 1.637 42 G HN 0.344 nan 8.290 nan 0.000 0.572 43 Q N -0.600 119.220 119.800 0.032 0.000 2.341 43 Q HA 0.578 4.918 4.340 0.000 0.000 0.173 43 Q C 1.398 177.427 176.000 0.047 0.000 0.659 43 Q CA 1.000 56.827 55.803 0.040 0.000 0.776 43 Q CB 0.384 29.148 28.738 0.043 0.000 1.108 43 Q HN 0.486 nan 8.270 nan 0.000 0.538 44 G N -0.686 108.148 108.800 0.057 0.000 2.272 44 G HA2 0.126 4.086 3.960 0.000 0.000 0.068 44 G HA3 0.126 4.086 3.960 0.000 0.000 0.068 44 G C -1.685 173.275 174.900 0.101 0.000 1.073 44 G CA -0.607 44.533 45.100 0.067 0.000 1.154 44 G HN 0.081 nan 8.290 nan 0.000 0.429 45 L N 1.194 122.489 121.223 0.119 0.000 2.409 45 L HA 0.636 4.977 4.340 0.000 0.000 0.272 45 L C -0.997 175.993 176.870 0.200 0.000 0.980 45 L CA -0.588 54.356 54.840 0.175 0.000 0.826 45 L CB 2.199 44.368 42.059 0.183 0.000 1.268 45 L HN 0.568 nan 8.230 nan 0.000 0.407 46 E N 2.262 122.599 120.200 0.228 0.000 2.224 46 E HA 0.167 4.517 4.350 0.000 0.000 0.265 46 E C -1.472 175.285 176.600 0.260 0.000 0.878 46 E CA -0.736 55.828 56.400 0.274 0.000 0.759 46 E CB 2.738 32.641 29.700 0.338 0.000 1.164 46 E HN 0.426 nan 8.360 nan 0.000 0.414 47 W N 5.152 126.525 121.300 0.121 0.000 2.150 47 W HA 0.221 4.882 4.660 0.000 0.000 0.341 47 W C -0.329 176.183 176.519 -0.013 0.000 1.276 47 W CA 0.061 57.429 57.345 0.039 0.000 1.238 47 W CB 0.423 29.872 29.460 -0.019 0.000 1.128 47 W HN 0.607 nan 8.180 nan 0.000 0.581 48 I N 3.046 122.957 120.570 -1.098 0.000 3.523 48 I HA 0.511 4.682 4.170 0.000 0.000 0.244 48 I C 1.235 176.346 176.117 -1.677 0.000 1.110 48 I CA 0.351 60.908 61.300 -1.239 0.000 1.517 48 I CB -0.311 37.247 38.000 -0.737 0.000 1.505 48 I HN 0.578 nan 8.210 nan 0.000 0.460 49 G N -0.436 107.701 108.800 -1.106 0.000 2.488 49 G HA2 0.568 4.528 3.960 0.000 0.000 0.301 49 G HA3 0.568 4.528 3.960 0.000 0.000 0.301 49 G C -1.647 173.554 174.900 0.502 0.000 1.339 49 G CA 0.005 44.910 45.100 -0.325 0.000 0.803 49 G HN 0.432 nan 8.290 nan 0.000 0.482 50 G N -1.609 107.525 108.800 0.556 0.000 2.704 50 G HA2 0.783 4.743 3.960 0.000 0.000 0.293 50 G HA3 0.783 4.743 3.960 0.000 0.000 0.293 50 G C -1.037 174.202 174.900 0.566 0.000 1.421 50 G CA 0.199 45.702 45.100 0.670 0.000 0.870 50 G HN 1.820 nan 8.290 nan 0.000 0.492 51 V N -1.369 118.840 119.914 0.491 0.000 2.680 51 V HA 0.664 4.785 4.120 0.000 0.000 0.309 51 V C -0.979 175.160 176.094 0.074 0.000 1.052 51 V CA -1.201 61.284 62.300 0.308 0.000 0.908 51 V CB 1.684 33.621 31.823 0.191 0.000 1.001 51 V HN 0.763 nan 8.190 nan 0.000 0.431 52 Y N 5.408 125.508 120.300 -0.332 0.000 2.880 52 Y HA 0.382 4.933 4.550 0.001 0.000 0.329 52 Y C -1.655 174.019 175.900 -0.376 0.000 1.156 52 Y CA -2.262 55.452 58.100 -0.645 0.000 1.348 52 Y CB 1.498 39.446 38.460 -0.853 0.000 1.280 52 Y HN 0.603 nan 8.280 nan 0.000 0.516 53 P HA -0.291 nan 4.420 nan 0.000 0.222 53 P C 1.577 178.810 177.300 -0.113 0.000 1.155 53 P CA 2.551 65.486 63.100 -0.276 0.000 0.890 53 P CB 0.212 31.409 31.700 -0.838 0.000 0.790 54 G N -1.146 107.629 108.800 -0.042 0.000 2.418 54 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 54 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 54 G C 1.414 176.226 174.900 -0.147 0.000 1.158 54 G CA 0.962 46.025 45.100 -0.063 0.000 0.771 54 G HN 0.279 nan 8.290 nan 0.000 0.545 55 D N -0.275 119.975 120.400 -0.250 0.000 2.349 55 D HA 0.058 4.699 4.640 0.000 0.000 0.214 55 D C 1.086 177.315 176.300 -0.118 0.000 1.063 55 D CA 0.585 54.412 54.000 -0.289 0.000 0.847 55 D CB 0.111 40.583 40.800 -0.546 0.000 0.933 55 D HN 0.110 nan 8.370 nan 0.000 0.513 56 S N -0.108 115.566 115.700 -0.043 0.000 3.257 56 S HA -0.263 4.207 4.470 0.000 0.000 0.300 56 S C 0.410 175.070 174.600 0.100 0.000 1.275 56 S CA 0.743 58.962 58.200 0.030 0.000 1.023 56 S CB -2.214 61.003 63.200 0.029 0.000 1.180 56 S HN 0.682 nan 8.310 nan 0.000 0.660 57 H N 1.319 120.355 119.070 -0.056 0.000 2.822 57 H HA 0.343 4.899 4.556 0.000 0.000 0.373 57 H C 0.764 176.143 175.328 0.085 0.000 1.223 57 H CA 1.070 57.112 56.048 -0.009 0.000 1.436 57 H CB 0.551 30.262 29.762 -0.084 0.000 1.439 57 H HN 0.448 nan 8.280 nan 0.000 0.618 58 T N 0.074 114.680 114.554 0.086 0.000 2.923 58 T HA 0.416 4.766 4.350 0.000 0.000 0.311 58 T C -1.241 173.373 174.700 -0.144 0.000 1.183 58 T CA -1.140 60.942 62.100 -0.031 0.000 1.020 58 T CB 1.705 70.495 68.868 -0.130 0.000 1.165 58 T HN 0.444 nan 8.240 nan 0.000 0.482 59 S N 1.462 117.092 115.700 -0.116 0.000 2.707 59 S HA 0.663 5.133 4.470 0.000 0.000 0.303 59 S C -1.490 173.113 174.600 0.004 0.000 1.132 59 S CA -0.766 57.441 58.200 0.013 0.000 1.046 59 S CB 0.406 63.673 63.200 0.110 0.000 1.004 59 S HN 0.664 nan 8.310 nan 0.000 0.483 60 Y N 1.393 121.824 120.300 0.218 0.000 2.621 60 Y HA 0.587 5.137 4.550 0.000 0.000 0.334 60 Y C 0.357 176.287 175.900 0.049 0.000 1.074 60 Y CA -1.298 56.813 58.100 0.019 0.000 1.149 60 Y CB 1.070 39.545 38.460 0.024 0.000 1.302 60 Y HN 0.624 nan 8.280 nan 0.000 0.501 61 N N 0.834 119.533 118.700 -0.002 0.000 2.444 61 N HA 0.122 4.862 4.740 0.000 0.000 0.262 61 N C 0.528 176.141 175.510 0.171 0.000 0.974 61 N CA -0.610 52.538 53.050 0.162 0.000 0.933 61 N CB 1.307 39.862 38.487 0.113 0.000 1.137 61 N HN 0.666 nan 8.380 nan 0.000 0.498 62 Q N 3.099 122.983 119.800 0.140 0.000 2.366 62 Q HA -0.323 4.017 4.340 0.000 0.000 0.214 62 Q C 1.137 177.113 176.000 -0.040 0.000 0.994 62 Q CA 1.907 57.744 55.803 0.056 0.000 0.909 62 Q CB -0.092 28.678 28.738 0.052 0.000 0.918 62 Q HN 0.705 nan 8.270 nan 0.000 0.436 63 K N -1.002 119.327 120.400 -0.119 0.000 2.365 63 K HA -0.063 4.257 4.320 0.000 0.000 0.199 63 K C 0.182 176.404 176.600 -0.631 0.000 1.045 63 K CA 1.008 57.046 56.287 -0.416 0.000 0.962 63 K CB 0.117 32.245 32.500 -0.620 0.000 0.759 63 K HN 0.400 nan 8.250 nan 0.000 0.469 64 F N -0.455 119.461 119.950 -0.056 0.000 2.784 64 F HA 0.255 4.782 4.527 0.000 0.000 0.323 64 F C 1.371 177.080 175.800 -0.150 0.000 1.085 64 F CA -0.554 57.395 58.000 -0.084 0.000 1.196 64 F CB 0.335 39.282 39.000 -0.089 0.000 1.053 64 F HN -0.228 nan 8.300 nan 0.000 0.578 65 K N 0.729 121.118 120.400 -0.019 0.000 2.090 65 K HA -0.228 4.092 4.320 0.000 0.000 0.218 65 K C 1.960 178.421 176.600 -0.233 0.000 1.055 65 K CA 1.772 57.937 56.287 -0.203 0.000 0.941 65 K CB -0.830 31.603 32.500 -0.112 0.000 0.722 65 K HN 0.383 nan 8.250 nan 0.000 0.458 66 G N 0.012 108.738 108.800 -0.124 0.000 3.383 66 G HA2 -0.054 3.907 3.960 0.000 0.000 0.251 66 G HA3 -0.054 3.907 3.960 0.000 0.000 0.251 66 G C 1.123 175.978 174.900 -0.075 0.000 1.203 66 G CA -0.008 45.029 45.100 -0.105 0.000 0.852 66 G HN 0.087 nan 8.290 nan 0.000 0.531 67 K N -0.149 120.218 120.400 -0.055 0.000 2.462 67 K HA 0.473 4.793 4.320 0.000 0.000 0.201 67 K C 0.641 177.207 176.600 -0.057 0.000 1.268 67 K CA 0.529 56.807 56.287 -0.015 0.000 0.933 67 K CB 0.697 33.248 32.500 0.085 0.000 1.162 67 K HN 0.072 nan 8.250 nan 0.000 0.527 68 A N 1.222 123.992 122.820 -0.082 0.000 2.319 68 A HA 0.556 4.876 4.320 0.000 0.000 0.310 68 A C -1.281 176.228 177.584 -0.125 0.000 1.152 68 A CA -0.596 51.359 52.037 -0.135 0.000 0.783 68 A CB 0.814 19.718 19.000 -0.160 0.000 1.184 68 A HN 0.099 nan 8.150 nan 0.000 0.474 69 K N 3.115 123.456 120.400 -0.099 0.000 2.293 69 K HA 0.564 4.884 4.320 0.000 0.000 0.267 69 K C -1.478 175.151 176.600 0.049 0.000 1.010 69 K CA -0.555 55.725 56.287 -0.013 0.000 0.875 69 K CB 0.581 33.058 32.500 -0.038 0.000 1.106 69 K HN 0.540 nan 8.250 nan 0.000 0.450 70 L N 3.181 124.537 121.223 0.221 0.000 2.322 70 L HA 0.504 4.844 4.340 0.000 0.000 0.279 70 L C 0.440 177.426 176.870 0.194 0.000 1.036 70 L CA -0.039 54.890 54.840 0.149 0.000 0.807 70 L CB 1.668 43.827 42.059 0.166 0.000 1.226 70 L HN 0.905 nan 8.230 nan 0.000 0.433 71 T N -0.682 114.009 114.554 0.228 0.000 2.696 71 T HA 0.987 5.337 4.350 0.000 0.000 0.291 71 T C -1.097 173.820 174.700 0.362 0.000 1.095 71 T CA -0.488 61.775 62.100 0.271 0.000 1.026 71 T CB 1.986 71.003 68.868 0.249 0.000 1.390 71 T HN 0.974 nan 8.240 nan 0.000 0.513 72 A N 0.397 123.440 122.820 0.371 0.000 2.562 72 A HA 0.567 4.888 4.320 0.000 0.000 0.305 72 A C -1.267 176.533 177.584 0.361 0.000 1.059 72 A CA -0.753 51.500 52.037 0.361 0.000 0.835 72 A CB 0.908 20.076 19.000 0.279 0.000 1.299 72 A HN 1.143 nan 8.150 nan 0.000 0.392 73 V N 3.510 123.660 119.914 0.394 0.000 2.368 73 V HA 0.272 4.393 4.120 0.000 0.000 0.266 73 V C 1.504 177.787 176.094 0.314 0.000 1.045 73 V CA 0.550 63.028 62.300 0.296 0.000 0.899 73 V CB 0.335 32.312 31.823 0.257 0.000 1.006 73 V HN 1.038 nan 8.190 nan 0.000 0.470 74 T N 3.664 118.401 114.554 0.305 0.000 2.555 74 T HA -0.244 4.106 4.350 0.000 0.000 0.264 74 T C 2.154 176.959 174.700 0.175 0.000 1.083 74 T CA 2.313 64.622 62.100 0.348 0.000 1.179 74 T CB -0.281 68.696 68.868 0.182 0.000 0.863 74 T HN 0.903 nan 8.240 nan 0.000 0.412 75 S N 2.470 118.227 115.700 0.094 0.000 2.389 75 S HA -0.199 4.271 4.470 0.000 0.000 0.231 75 S C 2.330 176.915 174.600 -0.025 0.000 1.052 75 S CA 1.372 59.590 58.200 0.030 0.000 1.053 75 S CB -0.847 62.373 63.200 0.033 0.000 0.886 75 S HN 0.599 nan 8.310 nan 0.000 0.456 76 A N 0.500 123.308 122.820 -0.021 0.000 2.067 76 A HA 0.394 4.714 4.320 0.000 0.000 0.217 76 A C 1.540 178.965 177.584 -0.265 0.000 1.156 76 A CA 1.131 53.124 52.037 -0.073 0.000 0.683 76 A CB -0.781 18.236 19.000 0.027 0.000 0.808 76 A HN 1.255 nan 8.150 nan 0.000 0.455 77 S N -1.612 113.818 115.700 -0.450 0.000 3.672 77 S HA -0.141 4.330 4.470 0.000 0.000 0.319 77 S C 0.067 173.679 174.600 -1.646 0.000 1.151 77 S CA 0.978 58.396 58.200 -1.303 0.000 0.911 77 S CB -1.911 60.826 63.200 -0.772 0.000 0.939 77 S HN 0.789 nan 8.310 nan 0.000 0.524 78 T N 1.562 115.598 114.554 -0.864 0.000 2.876 78 T HA 0.760 5.111 4.350 0.000 0.000 0.289 78 T C -0.130 174.418 174.700 -0.253 0.000 1.014 78 T CA 0.121 61.908 62.100 -0.521 0.000 0.986 78 T CB 1.797 70.386 68.868 -0.466 0.000 1.021 78 T HN 0.750 nan 8.240 nan 0.000 0.458 79 A N 2.353 125.112 122.820 -0.101 0.000 2.294 79 A HA 0.895 5.215 4.320 0.000 0.000 0.330 79 A C -1.570 175.919 177.584 -0.157 0.000 1.133 79 A CA -0.567 51.514 52.037 0.073 0.000 0.836 79 A CB 0.639 19.853 19.000 0.358 0.000 1.190 79 A HN 0.791 nan 8.150 nan 0.000 0.492 80 Y N -0.560 119.933 120.300 0.322 0.000 2.576 80 Y HA 0.702 5.253 4.550 0.000 0.000 0.346 80 Y C -0.109 175.626 175.900 -0.276 0.000 1.018 80 Y CA -0.763 57.385 58.100 0.079 0.000 1.050 80 Y CB 2.308 40.783 38.460 0.024 0.000 1.280 80 Y HN 0.673 nan 8.280 nan 0.000 0.474 81 M N 2.226 121.514 119.600 -0.521 0.000 2.224 81 M HA 0.339 4.819 4.480 0.000 0.000 0.281 81 M C -1.773 174.249 176.300 -0.463 0.000 1.025 81 M CA -0.366 54.473 55.300 -0.768 0.000 0.954 81 M CB 1.865 33.454 32.600 -1.684 0.000 1.639 81 M HN 0.873 nan 8.290 nan 0.000 0.461 82 E N 5.520 125.547 120.200 -0.288 0.000 2.133 82 E HA 0.431 4.782 4.350 0.000 0.000 0.274 82 E C -1.724 174.751 176.600 -0.208 0.000 0.930 82 E CA -0.528 55.747 56.400 -0.209 0.000 0.770 82 E CB 1.352 30.974 29.700 -0.130 0.000 1.104 82 E HN 0.757 nan 8.360 nan 0.000 0.403 83 L N 4.463 125.561 121.223 -0.209 0.000 2.255 83 L HA 0.245 4.585 4.340 0.000 0.000 0.289 83 L C 0.344 177.154 176.870 -0.100 0.000 1.046 83 L CA -0.441 54.296 54.840 -0.172 0.000 0.816 83 L CB 1.156 43.087 42.059 -0.213 0.000 1.197 83 L HN 0.555 nan 8.230 nan 0.000 0.427 84 S N 1.079 116.734 115.700 -0.075 0.000 2.693 84 S HA 0.275 4.745 4.470 0.000 0.000 0.276 84 S C 0.528 175.110 174.600 -0.031 0.000 1.192 84 S CA -0.745 57.424 58.200 -0.052 0.000 0.994 84 S CB 1.460 64.628 63.200 -0.053 0.000 1.012 84 S HN 0.534 nan 8.310 nan 0.000 0.550 85 S N 1.014 116.699 115.700 -0.024 0.000 3.449 85 S HA -0.116 4.354 4.470 0.000 0.000 0.195 85 S C 0.353 174.953 174.600 -0.001 0.000 0.539 85 S CA 0.131 58.324 58.200 -0.012 0.000 1.393 85 S CB -1.860 61.332 63.200 -0.013 0.000 1.019 85 S HN 0.522 nan 8.310 nan 0.000 0.333 86 L N 1.782 123.008 121.223 0.005 0.000 2.483 86 L HA 0.271 4.611 4.340 0.000 0.000 0.275 86 L C 1.329 178.217 176.870 0.029 0.000 1.220 86 L CA 0.016 54.869 54.840 0.022 0.000 0.833 86 L CB 0.184 42.259 42.059 0.026 0.000 1.102 86 L HN 0.608 nan 8.230 nan 0.000 0.490 87 T N -2.373 112.206 114.554 0.043 0.000 2.633 87 T HA 0.306 4.657 4.350 0.000 0.000 0.262 87 T C 0.464 175.198 174.700 0.056 0.000 0.920 87 T CA -0.733 61.391 62.100 0.041 0.000 1.062 87 T CB 0.962 69.853 68.868 0.037 0.000 1.390 87 T HN 0.431 nan 8.240 nan 0.000 0.549 88 N N 0.049 118.781 118.700 0.054 0.000 2.373 88 N HA 0.180 4.920 4.740 0.000 0.000 0.181 88 N C 1.258 176.811 175.510 0.072 0.000 1.082 88 N CA 0.216 53.304 53.050 0.064 0.000 0.885 88 N CB -0.030 38.489 38.487 0.052 0.000 0.977 88 N HN 0.526 nan 8.380 nan 0.000 0.462 89 E N 0.574 120.816 120.200 0.069 0.000 2.060 89 E HA -0.007 4.343 4.350 0.000 0.000 0.189 89 E C 0.890 177.553 176.600 0.107 0.000 0.974 89 E CA 0.773 57.218 56.400 0.075 0.000 0.808 89 E CB -0.211 29.526 29.700 0.061 0.000 0.768 89 E HN 0.226 nan 8.360 nan 0.000 0.453 90 D N 0.467 120.948 120.400 0.135 0.000 2.354 90 D HA -0.083 4.557 4.640 0.000 0.000 0.216 90 D C 0.290 176.737 176.300 0.245 0.000 0.970 90 D CA 0.549 54.681 54.000 0.221 0.000 0.905 90 D CB -0.299 40.618 40.800 0.196 0.000 0.903 90 D HN -0.058 nan 8.370 nan 0.000 0.508 91 S N -0.192 115.602 115.700 0.157 0.000 2.465 91 S HA 0.438 4.909 4.470 0.000 0.000 0.280 91 S C -0.145 174.500 174.600 0.075 0.000 1.232 91 S CA -0.111 58.173 58.200 0.139 0.000 1.066 91 S CB 0.008 63.277 63.200 0.115 0.000 0.929 91 S HN 0.314 nan 8.310 nan 0.000 0.494 92 A N 4.154 126.993 122.820 0.032 0.000 2.410 92 A HA 0.540 4.860 4.320 0.000 0.000 0.300 92 A C -1.337 176.121 177.584 -0.211 0.000 1.077 92 A CA -0.701 51.261 52.037 -0.125 0.000 0.610 92 A CB 0.543 19.402 19.000 -0.236 0.000 1.371 92 A HN 0.633 nan 8.150 nan 0.000 0.510 93 V N 0.886 120.625 119.914 -0.291 0.000 2.465 93 V HA 0.457 4.577 4.120 0.000 0.000 0.279 93 V C -1.079 174.703 176.094 -0.520 0.000 1.045 93 V CA 0.116 62.222 62.300 -0.323 0.000 0.938 93 V CB 0.569 32.165 31.823 -0.378 0.000 0.986 93 V HN 0.630 nan 8.190 nan 0.000 0.467 94 Y N 4.069 124.265 120.300 -0.173 0.000 2.352 94 Y HA 0.609 5.159 4.550 0.000 0.000 0.339 94 Y C -0.332 175.543 175.900 -0.042 0.000 0.992 94 Y CA -0.510 57.574 58.100 -0.026 0.000 1.100 94 Y CB 1.403 39.946 38.460 0.138 0.000 1.192 94 Y HN 0.512 nan 8.280 nan 0.000 0.458 95 Y N 1.340 121.822 120.300 0.304 0.000 2.487 95 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 95 Y C -0.078 175.791 175.900 -0.051 0.000 1.076 95 Y CA -1.401 56.805 58.100 0.176 0.000 1.115 95 Y CB 1.638 40.269 38.460 0.286 0.000 1.235 95 Y HN 0.646 nan 8.280 nan 0.000 0.468 96 c N 2.212 120.742 118.600 -0.117 0.000 2.455 96 c HA 0.893 5.463 4.570 0.000 0.000 0.320 96 c C -0.376 173.423 174.090 -0.486 0.000 1.226 96 c CA -0.072 55.851 56.329 -0.677 0.000 1.569 96 c CB 0.152 42.058 42.510 -1.008 0.000 2.200 96 c HN 0.943 nan 8.230 nan 0.000 0.491 97 T N 4.657 118.854 114.554 -0.594 0.000 2.956 97 T HA 0.494 4.845 4.350 0.000 0.000 0.312 97 T C -0.698 173.744 174.700 -0.429 0.000 1.151 97 T CA -0.600 61.131 62.100 -0.615 0.000 1.024 97 T CB 1.303 69.415 68.868 -1.260 0.000 1.140 97 T HN 1.132 nan 8.240 nan 0.000 0.473 98 R N 2.121 122.429 120.500 -0.319 0.000 2.637 98 R HA 0.680 5.021 4.340 0.000 0.000 0.269 98 R C -0.723 175.507 176.300 -0.116 0.000 1.089 98 R CA -0.302 55.687 56.100 -0.186 0.000 1.177 98 R CB 0.938 31.072 30.300 -0.277 0.000 1.091 98 R HN 0.719 nan 8.270 nan 0.000 0.540 99 S N 0.513 116.233 115.700 0.035 0.000 2.533 99 S HA 0.444 4.915 4.470 0.000 0.000 0.271 99 S C -0.593 174.152 174.600 0.241 0.000 1.143 99 S CA -0.236 58.028 58.200 0.106 0.000 0.891 99 S CB 1.278 64.457 63.200 -0.036 0.000 1.105 99 S HN 0.908 nan 8.310 nan 0.000 0.468 100 G N 1.979 110.847 108.800 0.114 0.000 2.559 100 G HA2 0.294 4.254 3.960 0.000 0.000 0.235 100 G HA3 0.294 4.254 3.960 0.000 0.000 0.235 100 G C 0.293 175.029 174.900 -0.273 0.000 1.266 100 G CA -0.284 44.636 45.100 -0.301 0.000 0.847 100 G HN 1.113 nan 8.290 nan 0.000 0.583 101 F N -0.152 119.503 119.950 -0.492 0.000 2.716 101 F HA 0.281 4.809 4.527 0.000 0.000 0.301 101 F C 0.556 176.217 175.800 -0.232 0.000 1.210 101 F CA 0.140 57.950 58.000 -0.318 0.000 1.422 101 F CB 0.395 39.146 39.000 -0.414 0.000 1.073 101 F HN 0.357 nan 8.300 nan 0.000 0.525 102 D N -2.029 117.833 120.400 -0.895 0.000 2.107 102 D HA 0.006 4.646 4.640 0.000 0.000 0.458 102 D C 0.132 176.101 176.300 -0.552 0.000 0.958 102 D CA 0.582 54.099 54.000 -0.804 0.000 0.966 102 D CB 0.259 40.594 40.800 -0.775 0.000 1.526 102 D HN 0.390 nan 8.370 nan 0.000 0.505 103 Y N 0.006 120.237 120.300 -0.116 0.000 2.443 103 Y HA 0.655 5.206 4.550 0.000 0.000 0.140 103 Y C 0.848 176.676 175.900 -0.121 0.000 1.476 103 Y CA -0.345 57.691 58.100 -0.107 0.000 1.595 103 Y CB 0.406 38.820 38.460 -0.075 0.000 1.111 103 Y HN -0.197 nan 8.280 nan 0.000 0.340 104 G N 0.576 109.502 108.800 0.211 0.000 3.870 104 G HA2 0.446 4.406 3.960 0.000 0.000 0.239 104 G HA3 0.446 4.406 3.960 0.000 0.000 0.239 104 G C -2.078 172.859 174.900 0.062 0.000 3.909 104 G CA -0.594 44.523 45.100 0.029 0.000 0.525 104 G HN 0.847 nan 8.290 nan 0.000 0.243 105 N N 0.776 119.556 118.700 0.133 0.000 5.634 105 N HA 0.358 5.098 4.740 0.000 0.000 0.150 105 N C 0.043 175.650 175.510 0.163 0.000 1.008 105 N CA -0.260 52.880 53.050 0.150 0.000 1.120 105 N CB 0.927 39.517 38.487 0.172 0.000 1.499 105 N HN 0.282 nan 8.380 nan 0.000 0.865 106 E N -0.179 120.123 120.200 0.170 0.000 2.324 106 E HA 0.102 4.452 4.350 0.000 0.000 0.279 106 E C -1.153 175.519 176.600 0.120 0.000 1.081 106 E CA 0.329 56.802 56.400 0.122 0.000 2.045 106 E CB 0.345 30.103 29.700 0.097 0.000 2.820 106 E HN 0.397 nan 8.360 nan 0.000 1.085 107 D N 0.102 120.490 120.400 -0.020 0.000 2.505 107 D HA 0.503 5.143 4.640 0.000 0.000 0.249 107 D C -1.423 174.798 176.300 -0.132 0.000 1.082 107 D CA -0.183 53.806 54.000 -0.017 0.000 0.839 107 D CB 0.897 41.597 40.800 -0.167 0.000 1.317 107 D HN -0.015 nan 8.370 nan 0.000 0.497 108 W N 1.077 122.308 121.300 -0.115 0.000 2.627 108 W HA 0.631 5.291 4.660 0.000 0.000 0.339 108 W C 0.757 177.222 176.519 -0.089 0.000 1.058 108 W CA -0.898 56.374 57.345 -0.121 0.000 1.223 108 W CB 1.487 30.833 29.460 -0.189 0.000 1.389 108 W HN 0.306 nan 8.180 nan 0.000 0.541 109 G N 0.847 109.715 108.800 0.115 0.000 2.451 109 G HA2 0.271 4.231 3.960 0.000 0.000 0.303 109 G HA3 0.271 4.231 3.960 0.000 0.000 0.303 109 G C 0.237 175.270 174.900 0.221 0.000 1.166 109 G CA -0.417 44.747 45.100 0.106 0.000 0.884 109 G HN 0.501 nan 8.290 nan 0.000 0.514 110 Q N 0.124 120.025 119.800 0.168 0.000 2.290 110 Q HA 0.093 4.433 4.340 0.000 0.000 0.211 110 Q C 1.515 177.704 176.000 0.316 0.000 0.991 110 Q CA 1.605 57.523 55.803 0.192 0.000 0.893 110 Q CB -0.417 28.394 28.738 0.122 0.000 0.913 110 Q HN 1.449 nan 8.270 nan 0.000 0.428 111 G N -0.504 108.494 108.800 0.331 0.000 3.295 111 G HA2 -0.168 3.793 3.960 0.000 0.000 0.686 111 G HA3 -0.168 3.793 3.960 0.000 0.000 0.686 111 G C -0.590 174.366 174.900 0.092 0.000 0.958 111 G CA -0.225 45.030 45.100 0.257 0.000 0.787 111 G HN 0.060 nan 8.290 nan 0.000 0.523 112 T N 3.208 117.818 114.554 0.094 0.000 2.733 112 T HA 0.600 4.950 4.350 0.000 0.000 0.294 112 T C 1.180 175.921 174.700 0.068 0.000 0.956 112 T CA 0.351 62.512 62.100 0.101 0.000 0.987 112 T CB 0.804 69.766 68.868 0.157 0.000 0.920 112 T HN 1.293 nan 8.240 nan 0.000 0.470 113 T N 1.890 116.468 114.554 0.039 0.000 2.926 113 T HA 0.455 4.805 4.350 0.000 0.000 0.307 113 T C -0.244 174.496 174.700 0.067 0.000 1.059 113 T CA -0.771 61.343 62.100 0.025 0.000 1.122 113 T CB 0.541 69.420 68.868 0.018 0.000 0.972 113 T HN 0.369 nan 8.240 nan 0.000 0.545 114 L N 2.454 123.724 121.223 0.079 0.000 2.482 114 L HA 0.519 4.860 4.340 0.000 0.000 0.269 114 L C -0.459 176.465 176.870 0.089 0.000 0.967 114 L CA -0.274 54.633 54.840 0.111 0.000 0.851 114 L CB 2.087 44.287 42.059 0.234 0.000 1.242 114 L HN 1.032 nan 8.230 nan 0.000 0.404 115 T N 2.087 116.674 114.554 0.056 0.000 2.797 115 T HA 0.584 4.935 4.350 0.000 0.000 0.279 115 T C -0.059 174.702 174.700 0.102 0.000 0.991 115 T CA -0.654 61.486 62.100 0.067 0.000 0.979 115 T CB 1.689 70.529 68.868 -0.046 0.000 0.943 115 T HN 0.269 nan 8.240 nan 0.000 0.444 116 V N 1.933 121.925 119.914 0.131 0.000 2.737 116 V HA 0.314 4.434 4.120 0.000 0.000 0.320 116 V C 0.829 176.998 176.094 0.124 0.000 1.174 116 V CA -0.497 61.872 62.300 0.115 0.000 1.355 116 V CB -0.351 31.531 31.823 0.097 0.000 1.558 116 V HN 0.996 nan 8.190 nan 0.000 0.618 117 S N 0.834 116.640 115.700 0.176 0.000 2.414 117 S HA 0.471 4.941 4.470 0.000 0.000 0.267 117 S C 1.205 175.851 174.600 0.076 0.000 1.165 117 S CA 0.411 58.690 58.200 0.132 0.000 1.028 117 S CB 1.584 64.886 63.200 0.169 0.000 1.154 117 S HN 0.450 nan 8.310 nan 0.000 0.472 118 S N -0.300 115.411 115.700 0.019 0.000 2.733 118 S HA 0.456 4.926 4.470 0.000 0.000 0.270 118 S C 0.131 174.708 174.600 -0.039 0.000 1.062 118 S CA -0.029 58.170 58.200 -0.001 0.000 1.256 118 S CB 0.484 63.674 63.200 -0.017 0.000 1.187 118 S HN 0.833 nan 8.310 nan 0.000 0.666 119 A N 2.175 124.924 122.820 -0.118 0.000 2.346 119 A HA 0.508 4.828 4.320 0.000 0.000 0.252 119 A C 0.057 177.598 177.584 -0.072 0.000 1.089 119 A CA 0.114 52.030 52.037 -0.202 0.000 0.797 119 A CB 0.267 18.954 19.000 -0.521 0.000 1.047 119 A HN 0.324 nan 8.150 nan 0.000 0.494 120 K N 0.784 121.154 120.400 -0.051 0.000 2.156 120 K HA 0.364 4.685 4.320 0.000 0.000 0.271 120 K C -0.444 176.228 176.600 0.121 0.000 0.995 120 K CA -0.312 56.001 56.287 0.043 0.000 0.890 120 K CB 1.181 33.692 32.500 0.018 0.000 1.073 120 K HN 0.695 nan 8.250 nan 0.000 0.454 121 T N 2.422 117.090 114.554 0.190 0.000 2.765 121 T HA -0.048 4.302 4.350 0.000 0.000 0.275 121 T C 0.029 174.837 174.700 0.179 0.000 1.007 121 T CA 0.542 62.781 62.100 0.233 0.000 1.175 121 T CB -0.139 68.797 68.868 0.114 0.000 0.993 121 T HN 0.411 nan 8.240 nan 0.000 0.510 122 T N 7.169 121.871 114.554 0.246 0.000 2.791 122 T HA 0.399 4.749 4.350 0.000 0.000 0.288 122 T C -2.179 172.682 174.700 0.268 0.000 0.999 122 T CA -1.297 60.915 62.100 0.186 0.000 0.952 122 T CB 1.432 70.376 68.868 0.128 0.000 0.938 122 T HN 0.379 nan 8.240 nan 0.000 0.444 123 P HA 0.140 nan 4.420 nan 0.000 0.268 123 P C -2.374 175.079 177.300 0.256 0.000 1.208 123 P CA -1.113 62.135 63.100 0.247 0.000 0.777 123 P CB -0.014 31.757 31.700 0.119 0.000 0.875 124 P HA 0.026 nan 4.420 nan 0.000 0.300 124 P C -0.571 176.736 177.300 0.013 0.000 1.294 124 P CA 0.072 63.245 63.100 0.121 0.000 0.757 124 P CB 0.282 31.949 31.700 -0.055 0.000 1.377 125 S N -1.478 114.161 115.700 -0.101 0.000 2.545 125 S HA 0.260 4.730 4.470 0.000 0.000 0.259 125 S C -0.740 173.565 174.600 -0.492 0.000 1.092 125 S CA -0.637 57.386 58.200 -0.296 0.000 1.054 125 S CB 0.553 63.609 63.200 -0.240 0.000 1.146 125 S HN 0.179 nan 8.310 nan 0.000 0.447 126 V N 4.307 123.938 119.914 -0.472 0.000 2.370 126 V HA 0.538 4.658 4.120 0.000 0.000 0.279 126 V C -1.179 174.679 176.094 -0.393 0.000 1.029 126 V CA -0.289 61.793 62.300 -0.363 0.000 0.870 126 V CB 0.431 32.133 31.823 -0.201 0.000 0.984 126 V HN 0.798 nan 8.190 nan 0.000 0.451 127 Y N 5.965 126.273 120.300 0.012 0.000 2.446 127 Y HA 0.590 5.140 4.550 0.000 0.000 0.345 127 Y C -2.288 173.633 175.900 0.035 0.000 0.984 127 Y CA -3.058 55.057 58.100 0.025 0.000 1.058 127 Y CB 2.202 40.682 38.460 0.034 0.000 1.220 127 Y HN 0.409 nan 8.280 nan 0.000 0.455 128 P HA 0.306 nan 4.420 nan 0.000 0.290 128 P C -1.050 176.343 177.300 0.155 0.000 1.276 128 P CA -0.307 62.887 63.100 0.157 0.000 0.808 128 P CB 1.653 33.428 31.700 0.125 0.000 0.966 129 L N 2.819 124.144 121.223 0.170 0.000 2.264 129 L HA 0.564 4.904 4.340 0.000 0.000 0.287 129 L C 0.562 177.499 176.870 0.113 0.000 1.039 129 L CA -0.539 54.383 54.840 0.137 0.000 0.829 129 L CB 0.916 43.068 42.059 0.155 0.000 1.211 129 L HN 0.415 nan 8.230 nan 0.000 0.427 130 A N 4.987 127.855 122.820 0.081 0.000 2.350 130 A HA 0.883 5.204 4.320 0.000 0.000 0.324 130 A C -2.265 175.345 177.584 0.043 0.000 1.118 130 A CA -1.194 50.881 52.037 0.062 0.000 0.783 130 A CB 0.709 19.743 19.000 0.057 0.000 1.236 130 A HN 0.500 nan 8.150 nan 0.000 0.457 131 P HA 0.428 nan 4.420 nan 0.000 0.275 131 P C 0.444 177.755 177.300 0.019 0.000 1.266 131 P CA -0.160 62.954 63.100 0.024 0.000 0.793 131 P CB 0.573 32.285 31.700 0.020 0.000 1.074 132 G N -0.477 108.331 108.800 0.014 0.000 4.126 132 G HA2 0.482 4.442 3.960 0.000 0.000 0.282 132 G HA3 0.482 4.442 3.960 0.000 0.000 0.282 132 G C -0.385 174.520 174.900 0.009 0.000 1.221 132 G CA 0.079 45.185 45.100 0.011 0.000 1.527 132 G HN 0.577 nan 8.290 nan 0.000 0.612 133 S N -1.070 114.636 115.700 0.011 0.000 2.787 133 S HA 0.296 4.767 4.470 0.000 0.000 0.280 133 S C 0.949 175.555 174.600 0.011 0.000 0.889 133 S CA 0.332 58.538 58.200 0.010 0.000 0.926 133 S CB -0.305 62.900 63.200 0.007 0.000 1.167 133 S HN 1.250 nan 8.310 nan 0.000 0.471 134 A N 2.275 125.101 122.820 0.010 0.000 2.234 134 A HA 0.467 4.787 4.320 0.000 0.000 0.216 134 A C 1.482 179.072 177.584 0.009 0.000 1.167 134 A CA 1.672 53.716 52.037 0.011 0.000 0.698 134 A CB -1.483 17.522 19.000 0.009 0.000 0.779 134 A HN 2.575 nan 8.150 nan 0.000 0.475 135 A N -1.054 121.771 122.820 0.007 0.000 3.091 135 A HA -0.004 4.316 4.320 0.000 0.000 0.271 135 A C 0.457 178.043 177.584 0.003 0.000 1.400 135 A CA 0.813 52.852 52.037 0.005 0.000 0.757 135 A CB -2.593 16.410 19.000 0.005 0.000 1.032 135 A HN 2.095 nan 8.150 nan 0.000 0.519 136 Q N -1.741 118.060 119.800 0.003 0.000 1.876 136 Q HA -0.221 4.119 4.340 0.000 0.000 0.239 136 Q C 0.114 176.114 176.000 0.001 0.000 1.274 136 Q CA 1.643 57.447 55.803 0.002 0.000 0.240 136 Q CB -1.523 27.215 28.738 0.001 0.000 4.500 136 Q HN 2.076 nan 8.270 nan 0.000 0.392 137 T N 0.067 114.621 114.554 0.000 0.000 2.904 137 T HA 0.181 4.531 4.350 0.000 0.000 0.290 137 T C 1.207 175.905 174.700 -0.002 0.000 1.018 137 T CA 0.655 62.755 62.100 -0.001 0.000 1.075 137 T CB 0.260 69.128 68.868 -0.000 0.000 0.986 137 T HN 0.607 nan 8.240 nan 0.000 0.523 138 N N 1.034 119.732 118.700 -0.003 0.000 2.799 138 N HA -0.188 4.552 4.740 0.000 0.000 0.237 138 N C -0.088 175.418 175.510 -0.006 0.000 0.995 138 N CA 1.475 54.522 53.050 -0.005 0.000 1.015 138 N CB -1.274 37.210 38.487 -0.004 0.000 1.110 138 N HN 0.643 nan 8.380 nan 0.000 0.608 139 S N 0.950 116.646 115.700 -0.005 0.000 2.562 139 S HA 0.216 4.686 4.470 0.000 0.000 0.281 139 S C 0.893 175.487 174.600 -0.009 0.000 1.333 139 S CA -0.169 58.027 58.200 -0.006 0.000 1.052 139 S CB 1.063 64.260 63.200 -0.004 0.000 0.884 139 S HN 0.115 nan 8.310 nan 0.000 0.506 140 M N 2.612 122.204 119.600 -0.012 0.000 2.238 140 M HA 0.243 4.724 4.480 0.000 0.000 0.347 140 M C -0.142 176.146 176.300 -0.019 0.000 1.173 140 M CA -0.019 55.269 55.300 -0.018 0.000 1.147 140 M CB 0.756 33.343 32.600 -0.021 0.000 1.547 140 M HN 0.424 nan 8.290 nan 0.000 0.455 141 V N 3.029 122.927 119.914 -0.027 0.000 2.628 141 V HA 0.517 4.638 4.120 0.000 0.000 0.306 141 V C -0.572 175.495 176.094 -0.045 0.000 1.045 141 V CA -0.239 62.046 62.300 -0.026 0.000 0.905 141 V CB 2.405 34.217 31.823 -0.019 0.000 0.997 141 V HN 0.887 nan 8.190 nan 0.000 0.436 142 T N 7.928 122.461 114.554 -0.035 0.000 2.772 142 T HA 0.534 4.884 4.350 0.000 0.000 0.288 142 T C -0.656 174.018 174.700 -0.044 0.000 0.994 142 T CA -0.353 61.716 62.100 -0.052 0.000 0.951 142 T CB 0.734 69.593 68.868 -0.014 0.000 0.933 142 T HN 0.374 nan 8.240 nan 0.000 0.447 143 L N 2.615 123.775 121.223 -0.105 0.000 2.375 143 L HA 0.824 5.165 4.340 0.000 0.000 0.268 143 L C 0.956 177.824 176.870 -0.004 0.000 1.058 143 L CA -0.159 54.654 54.840 -0.045 0.000 0.803 143 L CB 1.097 43.124 42.059 -0.053 0.000 1.212 143 L HN 0.780 nan 8.230 nan 0.000 0.451 144 G N -0.507 108.406 108.800 0.187 0.000 3.211 144 G HA2 0.601 4.561 3.960 0.000 0.000 0.262 144 G HA3 0.601 4.561 3.960 0.000 0.000 0.262 144 G C -1.682 173.527 174.900 0.516 0.000 1.352 144 G CA -0.339 44.960 45.100 0.331 0.000 1.004 144 G HN 0.650 nan 8.290 nan 0.000 0.559 145 c N -0.728 118.106 118.600 0.391 0.000 3.094 145 c HA 0.565 5.135 4.570 0.000 0.000 0.414 145 c C -1.664 172.529 174.090 0.171 0.000 0.993 145 c CA -0.706 55.760 56.329 0.229 0.000 1.217 145 c CB 0.438 42.983 42.510 0.060 0.000 1.603 145 c HN 0.804 nan 8.230 nan 0.000 0.564 146 L N 6.261 127.572 121.223 0.145 0.000 2.313 146 L HA 0.810 5.150 4.340 0.000 0.000 0.283 146 L C -0.687 176.228 176.870 0.075 0.000 1.013 146 L CA -0.066 54.867 54.840 0.156 0.000 0.816 146 L CB 1.817 44.026 42.059 0.249 0.000 1.236 146 L HN 0.505 nan 8.230 nan 0.000 0.419 147 V N 5.631 125.574 119.914 0.048 0.000 2.294 147 V HA 0.414 4.534 4.120 0.000 0.000 0.272 147 V C 0.076 176.224 176.094 0.090 0.000 1.027 147 V CA -0.695 61.584 62.300 -0.035 0.000 0.823 147 V CB 0.899 32.631 31.823 -0.152 0.000 1.030 147 V HN 0.719 nan 8.190 nan 0.000 0.457 148 K N 3.500 123.955 120.400 0.092 0.000 2.138 148 K HA 0.606 4.926 4.320 0.000 0.000 0.263 148 K C 0.731 177.468 176.600 0.228 0.000 0.965 148 K CA -0.051 56.357 56.287 0.202 0.000 0.868 148 K CB 1.424 34.102 32.500 0.296 0.000 1.083 148 K HN 0.914 nan 8.250 nan 0.000 0.443 149 G N 4.196 113.142 108.800 0.244 0.000 2.318 149 G HA2 -0.259 3.702 3.960 0.000 0.000 0.218 149 G HA3 -0.259 3.702 3.960 0.000 0.000 0.218 149 G C -0.794 174.249 174.900 0.238 0.000 0.329 149 G CA 1.186 46.396 45.100 0.184 0.000 1.034 149 G HN 0.643 nan 8.290 nan 0.000 0.438 150 Y N 0.372 120.741 120.300 0.115 0.000 2.669 150 Y HA 0.892 5.442 4.550 0.001 0.000 0.335 150 Y C -0.728 175.334 175.900 0.270 0.000 1.116 150 Y CA -3.297 54.886 58.100 0.138 0.000 1.081 150 Y CB 1.357 39.796 38.460 -0.035 0.000 1.297 150 Y HN 0.836 nan 8.280 nan 0.000 0.484 151 F N 1.894 121.911 119.950 0.112 0.000 2.714 151 F HA 0.547 5.075 4.527 0.000 0.000 0.313 151 F C -3.032 172.929 175.800 0.268 0.000 1.104 151 F CA -1.457 56.552 58.000 0.015 0.000 1.005 151 F CB 1.759 40.642 39.000 -0.196 0.000 1.268 151 F HN 0.482 nan 8.300 nan 0.000 0.449 152 P HA 0.288 nan 4.420 nan 0.000 0.344 152 P C -0.983 176.277 177.300 -0.067 0.000 1.321 152 P CA -0.003 62.371 63.100 -1.209 0.000 0.773 152 P CB 1.196 32.116 31.700 -1.300 0.000 1.723 153 E N -0.343 119.877 120.200 0.034 0.000 2.254 153 E HA 0.318 4.668 4.350 0.000 0.000 0.261 153 E C -1.783 174.904 176.600 0.145 0.000 1.051 153 E CA -1.669 54.848 56.400 0.196 0.000 0.902 153 E CB 0.541 30.276 29.700 0.059 0.000 1.168 153 E HN 0.408 nan 8.360 nan 0.000 0.423 154 P HA 0.228 nan 4.420 nan 0.000 0.341 154 P C -0.721 176.623 177.300 0.074 0.000 1.349 154 P CA -0.253 62.920 63.100 0.122 0.000 0.830 154 P CB 0.636 32.371 31.700 0.059 0.000 1.986 155 V N -4.517 115.368 119.914 -0.048 0.000 3.999 155 V HA 0.180 4.301 4.120 0.000 0.000 0.256 155 V C -0.066 175.951 176.094 -0.128 0.000 0.895 155 V CA -0.727 61.472 62.300 -0.169 0.000 1.233 155 V CB -0.952 30.526 31.823 -0.575 0.000 0.783 155 V HN 0.710 nan 8.190 nan 0.000 0.493 156 T N 0.594 115.114 114.554 -0.057 0.000 2.903 156 T HA 0.407 4.757 4.350 0.000 0.000 0.299 156 T C -0.030 174.611 174.700 -0.098 0.000 1.041 156 T CA 0.439 62.506 62.100 -0.055 0.000 1.138 156 T CB 1.079 69.928 68.868 -0.031 0.000 1.040 156 T HN 1.479 nan 8.240 nan 0.000 0.524 157 V N 4.061 123.917 119.914 -0.097 0.000 2.668 157 V HA 0.759 4.879 4.120 0.000 0.000 0.304 157 V C 0.312 176.325 176.094 -0.134 0.000 1.071 157 V CA -0.455 61.753 62.300 -0.154 0.000 0.894 157 V CB 1.783 33.516 31.823 -0.150 0.000 1.008 157 V HN 1.438 nan 8.190 nan 0.000 0.425 158 T N -0.034 114.386 114.554 -0.224 0.000 2.778 158 T HA 0.791 5.141 4.350 0.000 0.000 0.293 158 T C -1.731 172.765 174.700 -0.339 0.000 1.144 158 T CA -0.719 61.306 62.100 -0.126 0.000 1.010 158 T CB 2.069 70.919 68.868 -0.030 0.000 1.325 158 T HN 0.428 nan 8.240 nan 0.000 0.515 159 W N -0.042 121.245 121.300 -0.022 0.000 2.781 159 W HA 0.616 5.276 4.660 0.000 0.000 0.345 159 W C -0.046 176.464 176.519 -0.014 0.000 1.085 159 W CA -0.455 56.881 57.345 -0.016 0.000 1.198 159 W CB 0.665 30.115 29.460 -0.017 0.000 1.423 159 W HN 0.857 nan 8.180 nan 0.000 0.532 160 N N 1.270 120.091 118.700 0.203 0.000 2.699 160 N HA -0.252 4.489 4.740 0.000 0.000 0.256 160 N C 0.330 175.879 175.510 0.066 0.000 0.993 160 N CA 1.568 54.688 53.050 0.116 0.000 0.759 160 N CB -1.342 37.218 38.487 0.120 0.000 0.906 160 N HN 0.549 nan 8.380 nan 0.000 0.541 161 S N -2.990 112.728 115.700 0.030 0.000 3.319 161 S HA -0.198 4.272 4.470 0.000 0.000 0.319 161 S C 1.395 176.008 174.600 0.022 0.000 1.236 161 S CA 1.891 60.097 58.200 0.010 0.000 0.964 161 S CB -1.494 61.711 63.200 0.009 0.000 1.040 161 S HN 1.594 nan 8.310 nan 0.000 0.620 162 G N -1.187 107.642 108.800 0.048 0.000 2.184 162 G HA2 -0.282 3.678 3.960 0.000 0.000 0.206 162 G HA3 -0.282 3.678 3.960 0.000 0.000 0.206 162 G C 0.791 175.722 174.900 0.052 0.000 0.995 162 G CA 0.697 45.828 45.100 0.051 0.000 0.651 162 G HN 0.694 nan 8.290 nan 0.000 0.511 163 S N -0.213 115.520 115.700 0.055 0.000 2.349 163 S HA 0.099 4.569 4.470 0.000 0.000 0.216 163 S C 1.103 175.727 174.600 0.041 0.000 1.033 163 S CA 0.906 59.131 58.200 0.041 0.000 1.021 163 S CB -0.150 63.074 63.200 0.040 0.000 0.968 163 S HN 0.433 nan 8.310 nan 0.000 0.426 164 L N 2.053 123.313 121.223 0.063 0.000 2.559 164 L HA 0.068 4.408 4.340 0.000 0.000 0.274 164 L C 1.013 177.907 176.870 0.040 0.000 1.205 164 L CA 0.570 55.431 54.840 0.035 0.000 0.907 164 L CB 0.679 42.764 42.059 0.044 0.000 1.153 164 L HN 0.412 nan 8.230 nan 0.000 0.490 165 S N -1.081 114.611 115.700 -0.013 0.000 3.102 165 S HA 0.119 4.590 4.470 0.000 0.000 0.265 165 S C 0.337 174.893 174.600 -0.074 0.000 1.072 165 S CA 0.128 58.318 58.200 -0.017 0.000 0.946 165 S CB -0.070 63.126 63.200 -0.007 0.000 0.901 165 S HN 0.531 nan 8.310 nan 0.000 0.437 166 S N 1.661 117.313 115.700 -0.081 0.000 2.528 166 S HA 0.588 5.059 4.470 0.000 0.000 0.277 166 S C 1.070 175.580 174.600 -0.150 0.000 1.297 166 S CA 0.145 58.282 58.200 -0.105 0.000 1.052 166 S CB 0.414 63.569 63.200 -0.075 0.000 0.917 166 S HN 1.817 nan 8.310 nan 0.000 0.492 167 G N 1.251 109.932 108.800 -0.198 0.000 2.165 167 G HA2 -0.161 3.799 3.960 0.000 0.000 0.226 167 G HA3 -0.161 3.799 3.960 0.000 0.000 0.226 167 G C -0.228 174.471 174.900 -0.335 0.000 1.035 167 G CA -0.132 44.823 45.100 -0.242 0.000 0.744 167 G HN 1.105 nan 8.290 nan 0.000 0.501 168 V N 0.911 120.590 119.914 -0.392 0.000 2.628 168 V HA 0.743 4.864 4.120 0.000 0.000 0.306 168 V C -0.213 175.589 176.094 -0.488 0.000 1.045 168 V CA -1.103 60.979 62.300 -0.363 0.000 0.905 168 V CB 1.992 33.702 31.823 -0.189 0.000 0.997 168 V HN 0.363 nan 8.190 nan 0.000 0.436 169 H N 1.634 120.603 119.070 -0.169 0.000 3.013 169 H HA 0.412 4.969 4.556 0.000 0.000 0.326 169 H C -0.767 174.296 175.328 -0.441 0.000 0.973 169 H CA -0.415 55.420 56.048 -0.355 0.000 1.369 169 H CB 2.056 31.538 29.762 -0.468 0.000 1.598 169 H HN 0.593 nan 8.280 nan 0.000 0.518 170 T N 5.449 119.861 114.554 -0.237 0.000 2.853 170 T HA 0.260 4.610 4.350 0.000 0.000 0.317 170 T C 0.299 174.875 174.700 -0.207 0.000 1.059 170 T CA -0.546 61.475 62.100 -0.132 0.000 0.954 170 T CB -0.419 68.445 68.868 -0.006 0.000 0.994 170 T HN 0.163 nan 8.240 nan 0.000 0.479 171 F N 5.363 125.371 119.950 0.097 0.000 2.484 171 F HA 0.282 4.809 4.527 0.000 0.000 0.360 171 F C -1.020 174.807 175.800 0.045 0.000 1.101 171 F CA -2.101 55.936 58.000 0.061 0.000 1.251 171 F CB 0.054 39.086 39.000 0.054 0.000 1.132 171 F HN 0.331 nan 8.300 nan 0.000 0.570 172 P HA 0.094 nan 4.420 nan 0.000 0.280 172 P C -0.540 176.812 177.300 0.086 0.000 1.278 172 P CA -0.419 62.739 63.100 0.097 0.000 0.787 172 P CB 0.429 32.168 31.700 0.065 0.000 1.163 173 A N -0.330 122.495 122.820 0.008 0.000 2.429 173 A HA 0.449 4.770 4.320 0.000 0.000 0.242 173 A C 0.138 177.706 177.584 -0.027 0.000 1.088 173 A CA 0.313 52.310 52.037 -0.067 0.000 0.784 173 A CB -0.452 18.358 19.000 -0.316 0.000 1.038 173 A HN 0.515 nan 8.150 nan 0.000 0.501 174 V N -1.100 118.814 119.914 -0.001 0.000 2.809 174 V HA 0.394 4.514 4.120 0.000 0.000 0.290 174 V C -0.630 175.630 176.094 0.277 0.000 1.305 174 V CA -0.691 61.671 62.300 0.103 0.000 0.939 174 V CB 0.966 32.850 31.823 0.103 0.000 1.081 174 V HN 1.031 nan 8.190 nan 0.000 0.439 175 L N 3.364 124.776 121.223 0.315 0.000 2.388 175 L HA 0.316 4.656 4.340 0.000 0.000 0.252 175 L C 1.010 177.958 176.870 0.130 0.000 1.357 175 L CA 0.696 55.741 54.840 0.343 0.000 1.214 175 L CB -0.038 42.178 42.059 0.262 0.000 1.392 175 L HN 0.975 nan 8.230 nan 0.000 0.432 176 Q N 2.818 122.692 119.800 0.123 0.000 2.283 176 Q HA 0.107 4.447 4.340 0.000 0.000 0.269 176 Q C 0.686 176.682 176.000 -0.007 0.000 1.187 176 Q CA 0.803 56.642 55.803 0.060 0.000 0.922 176 Q CB 0.187 28.974 28.738 0.081 0.000 1.323 176 Q HN 0.932 nan 8.270 nan 0.000 0.432 177 S N 3.693 119.384 115.700 -0.014 0.000 4.151 177 S HA -0.276 4.195 4.470 0.000 0.000 0.603 177 S C 0.138 174.674 174.600 -0.107 0.000 1.878 177 S CA 1.315 59.485 58.200 -0.051 0.000 4.246 177 S CB -1.068 62.100 63.200 -0.053 0.000 0.211 177 S HN 0.898 nan 8.310 nan 0.000 0.469 178 D N 1.465 121.758 120.400 -0.178 0.000 2.535 178 D HA 0.560 5.200 4.640 0.000 0.000 0.229 178 D C -0.312 175.708 176.300 -0.467 0.000 1.238 178 D CA 0.074 53.887 54.000 -0.312 0.000 0.824 178 D CB 0.216 40.832 40.800 -0.307 0.000 1.045 178 D HN 0.245 nan 8.370 nan 0.000 0.500 179 L N -0.067 120.958 121.223 -0.330 0.000 2.286 179 L HA 0.499 4.839 4.340 0.000 0.000 0.265 179 L C -0.750 175.951 176.870 -0.281 0.000 1.012 179 L CA -1.023 53.629 54.840 -0.314 0.000 0.818 179 L CB 1.292 43.283 42.059 -0.114 0.000 1.337 179 L HN -0.137 nan 8.230 nan 0.000 0.438 180 Y N -0.805 119.364 120.300 -0.219 0.000 2.602 180 Y HA 0.600 5.151 4.550 0.000 0.000 0.330 180 Y C -0.086 175.845 175.900 0.053 0.000 1.114 180 Y CA -1.271 56.693 58.100 -0.228 0.000 1.182 180 Y CB 2.234 40.289 38.460 -0.674 0.000 1.305 180 Y HN 0.296 nan 8.280 nan 0.000 0.502 181 T N 2.776 117.566 114.554 0.393 0.000 3.109 181 T HA 0.487 4.837 4.350 0.000 0.000 0.311 181 T C -1.479 173.400 174.700 0.299 0.000 1.011 181 T CA -0.516 61.797 62.100 0.355 0.000 1.026 181 T CB 0.856 69.857 68.868 0.222 0.000 1.047 181 T HN 0.542 nan 8.240 nan 0.000 0.448 182 L N 3.132 124.509 121.223 0.257 0.000 2.341 182 L HA 0.923 5.264 4.340 0.000 0.000 0.267 182 L C -0.550 176.407 176.870 0.146 0.000 1.009 182 L CA -0.421 54.520 54.840 0.168 0.000 0.819 182 L CB 1.823 43.926 42.059 0.074 0.000 1.323 182 L HN 0.776 nan 8.230 nan 0.000 0.425 183 S N 1.680 117.508 115.700 0.214 0.000 2.569 183 S HA 0.782 5.252 4.470 0.000 0.000 0.280 183 S C -0.888 173.954 174.600 0.402 0.000 1.111 183 S CA -0.656 57.705 58.200 0.268 0.000 0.887 183 S CB 1.841 65.183 63.200 0.236 0.000 1.095 183 S HN 0.699 nan 8.310 nan 0.000 0.476 184 S N 0.455 116.389 115.700 0.389 0.000 2.627 184 S HA 0.912 5.382 4.470 0.000 0.000 0.283 184 S C -1.318 173.595 174.600 0.521 0.000 1.127 184 S CA -0.183 58.278 58.200 0.435 0.000 0.863 184 S CB 1.465 64.920 63.200 0.424 0.000 1.121 184 S HN 1.860 nan 8.310 nan 0.000 0.479 185 S N 0.836 116.774 115.700 0.398 0.000 2.543 185 S HA 0.675 5.145 4.470 0.000 0.000 0.273 185 S C -1.409 173.072 174.600 -0.199 0.000 1.152 185 S CA -0.659 57.647 58.200 0.176 0.000 0.910 185 S CB 1.004 64.365 63.200 0.270 0.000 1.105 185 S HN 1.193 nan 8.310 nan 0.000 0.465 186 V N 2.051 121.632 119.914 -0.555 0.000 2.680 186 V HA 0.836 4.956 4.120 0.000 0.000 0.309 186 V C -0.890 174.971 176.094 -0.388 0.000 1.052 186 V CA -0.090 61.779 62.300 -0.718 0.000 0.908 186 V CB 2.182 33.154 31.823 -1.419 0.000 1.001 186 V HN 1.119 nan 8.190 nan 0.000 0.431 187 T N 6.196 120.583 114.554 -0.278 0.000 2.770 187 T HA 0.702 5.053 4.350 0.000 0.000 0.283 187 T C -0.609 174.000 174.700 -0.152 0.000 0.988 187 T CA -0.337 61.666 62.100 -0.162 0.000 0.957 187 T CB 1.152 69.958 68.868 -0.102 0.000 0.930 187 T HN 1.140 nan 8.240 nan 0.000 0.443 188 V N 1.665 121.509 119.914 -0.116 0.000 2.971 188 V HA 0.703 4.824 4.120 0.000 0.000 0.309 188 V C -3.111 172.949 176.094 -0.057 0.000 1.130 188 V CA -3.295 58.950 62.300 -0.091 0.000 0.964 188 V CB 1.722 33.487 31.823 -0.096 0.000 1.029 188 V HN 0.451 nan 8.190 nan 0.000 0.427 189 P HA 0.099 nan 4.420 nan 0.000 0.269 189 P C 0.925 178.211 177.300 -0.024 0.000 1.211 189 P CA 0.327 63.408 63.100 -0.030 0.000 0.781 189 P CB 0.563 32.248 31.700 -0.026 0.000 0.877 190 S N 0.154 115.844 115.700 -0.017 0.000 2.547 190 S HA -0.093 4.377 4.470 0.000 0.000 0.235 190 S C 1.650 176.244 174.600 -0.009 0.000 0.980 190 S CA 1.374 59.567 58.200 -0.012 0.000 0.941 190 S CB -0.777 62.419 63.200 -0.008 0.000 0.763 190 S HN 0.595 nan 8.310 nan 0.000 0.532 191 S N 1.360 117.054 115.700 -0.011 0.000 2.388 191 S HA 0.136 4.606 4.470 0.000 0.000 0.223 191 S C -0.650 173.946 174.600 -0.006 0.000 1.034 191 S CA 0.215 58.410 58.200 -0.008 0.000 0.963 191 S CB -1.674 61.520 63.200 -0.009 0.000 0.827 191 S HN 0.363 nan 8.310 nan 0.000 0.481 192 P HA 0.041 nan 4.420 nan 0.000 0.216 192 P C 0.701 178.001 177.300 0.001 0.000 1.153 192 P CA 1.027 64.123 63.100 -0.007 0.000 0.844 192 P CB 0.069 31.759 31.700 -0.016 0.000 0.787 193 R N -0.537 119.962 120.500 -0.002 0.000 2.711 193 R HA 0.330 4.671 4.340 0.000 0.000 0.284 193 R C -2.202 174.102 176.300 0.006 0.000 0.968 193 R CA -1.941 54.163 56.100 0.007 0.000 0.924 193 R CB 1.278 31.583 30.300 0.008 0.000 1.162 193 R HN -0.154 nan 8.270 nan 0.000 0.465 194 P HA 0.181 nan 4.420 nan 0.000 0.257 194 P C 0.314 177.624 177.300 0.017 0.000 1.281 194 P CA 0.161 63.272 63.100 0.019 0.000 0.826 194 P CB 0.610 32.322 31.700 0.020 0.000 1.237 195 S N -0.600 115.108 115.700 0.013 0.000 2.365 195 S HA -0.153 4.318 4.470 0.000 0.000 0.225 195 S C 1.108 175.717 174.600 0.015 0.000 1.039 195 S CA 1.251 59.458 58.200 0.012 0.000 1.033 195 S CB -0.328 62.877 63.200 0.008 0.000 0.887 195 S HN 0.295 nan 8.310 nan 0.000 0.447 196 E N 0.938 121.148 120.200 0.017 0.000 2.250 196 E HA 0.214 4.565 4.350 0.000 0.000 0.265 196 E C -0.980 175.639 176.600 0.031 0.000 1.033 196 E CA -0.132 56.281 56.400 0.022 0.000 0.888 196 E CB 1.141 30.852 29.700 0.019 0.000 1.151 196 E HN 0.041 nan 8.360 nan 0.000 0.412 197 T N 1.720 116.296 114.554 0.037 0.000 2.782 197 T HA 0.202 4.552 4.350 0.000 0.000 0.298 197 T C -0.092 174.650 174.700 0.071 0.000 0.944 197 T CA -0.401 61.728 62.100 0.048 0.000 1.001 197 T CB 0.154 69.046 68.868 0.040 0.000 0.932 197 T HN 0.144 nan 8.240 nan 0.000 0.524 198 V N 5.331 125.299 119.914 0.089 0.000 2.405 198 V HA 0.270 4.390 4.120 0.000 0.000 0.264 198 V C 0.627 176.836 176.094 0.191 0.000 1.048 198 V CA -0.227 62.161 62.300 0.148 0.000 0.966 198 V CB 0.338 32.247 31.823 0.144 0.000 1.015 198 V HN 0.889 nan 8.190 nan 0.000 0.477 199 T N 3.995 118.677 114.554 0.213 0.000 2.841 199 T HA 0.323 4.674 4.350 0.000 0.000 0.283 199 T C -0.490 174.230 174.700 0.034 0.000 1.000 199 T CA -0.401 61.770 62.100 0.118 0.000 0.977 199 T CB 1.496 70.390 68.868 0.044 0.000 0.979 199 T HN 0.772 nan 8.240 nan 0.000 0.446 200 c N 4.791 123.238 118.600 -0.255 0.000 2.264 200 c HA 0.544 5.114 4.570 0.000 0.000 0.322 200 c C -0.361 173.427 174.090 -0.503 0.000 1.210 200 c CA -1.046 54.778 56.329 -0.842 0.000 1.539 200 c CB -1.878 39.942 42.510 -1.150 0.000 2.167 200 c HN 0.905 nan 8.230 nan 0.000 0.463 201 N N 4.641 123.079 118.700 -0.437 0.000 2.469 201 N HA 0.428 5.169 4.740 0.000 0.000 0.239 201 N C -0.721 174.633 175.510 -0.260 0.000 1.053 201 N CA -0.407 52.486 53.050 -0.262 0.000 0.937 201 N CB 1.221 39.608 38.487 -0.166 0.000 1.163 201 N HN 0.454 nan 8.380 nan 0.000 0.509 202 V N 1.019 120.799 119.914 -0.224 0.000 2.439 202 V HA 0.778 4.898 4.120 0.000 0.000 0.282 202 V C 0.196 176.212 176.094 -0.130 0.000 1.039 202 V CA -0.740 61.442 62.300 -0.197 0.000 0.913 202 V CB 0.999 32.697 31.823 -0.207 0.000 0.983 202 V HN 0.787 nan 8.190 nan 0.000 0.460 203 A N 3.323 126.080 122.820 -0.105 0.000 2.414 203 A HA 0.734 5.054 4.320 0.000 0.000 0.306 203 A C -0.824 176.768 177.584 0.014 0.000 1.054 203 A CA -0.530 51.483 52.037 -0.041 0.000 0.724 203 A CB 1.135 20.114 19.000 -0.034 0.000 1.267 203 A HN 1.018 nan 8.150 nan 0.000 0.418 204 H N 4.484 123.511 119.070 -0.073 0.000 2.917 204 H HA 0.275 4.831 4.556 0.000 0.000 0.279 204 H C -2.063 173.258 175.328 -0.012 0.000 1.211 204 H CA -2.077 53.942 56.048 -0.048 0.000 1.534 204 H CB 1.869 31.608 29.762 -0.038 0.000 1.581 204 H HN 0.498 nan 8.280 nan 0.000 0.510 205 P HA -0.258 nan 4.420 nan 0.000 0.213 205 P C 1.526 178.742 177.300 -0.141 0.000 1.170 205 P CA 1.989 65.076 63.100 -0.021 0.000 0.902 205 P CB 0.110 31.824 31.700 0.023 0.000 0.789 206 A N 0.583 123.290 122.820 -0.189 0.000 2.038 206 A HA -0.258 4.062 4.320 0.000 0.000 0.224 206 A C 2.203 179.577 177.584 -0.351 0.000 1.190 206 A CA 3.172 55.040 52.037 -0.282 0.000 0.668 206 A CB -1.622 17.209 19.000 -0.281 0.000 0.820 206 A HN 0.525 nan 8.150 nan 0.000 0.474 207 S N -3.299 112.097 115.700 -0.506 0.000 2.629 207 S HA 0.358 4.828 4.470 0.000 0.000 0.236 207 S C 0.551 175.070 174.600 -0.135 0.000 1.010 207 S CA 0.877 58.913 58.200 -0.272 0.000 0.981 207 S CB -0.126 62.922 63.200 -0.254 0.000 0.919 207 S HN 1.106 nan 8.310 nan 0.000 0.514 208 S N 0.447 116.078 115.700 -0.115 0.000 3.561 208 S HA -0.141 4.329 4.470 0.000 0.000 0.318 208 S C 0.121 174.699 174.600 -0.036 0.000 1.181 208 S CA 1.119 59.286 58.200 -0.056 0.000 0.916 208 S CB -2.568 60.608 63.200 -0.040 0.000 0.966 208 S HN 0.747 nan 8.310 nan 0.000 0.550 209 T N 2.059 116.594 114.554 -0.031 0.000 2.749 209 T HA 0.538 4.888 4.350 0.000 0.000 0.287 209 T C -0.004 174.697 174.700 0.000 0.000 0.970 209 T CA -0.467 61.631 62.100 -0.003 0.000 0.980 209 T CB 1.160 70.044 68.868 0.028 0.000 0.924 209 T HN 0.186 nan 8.240 nan 0.000 0.456 210 K N 1.793 122.184 120.400 -0.015 0.000 2.316 210 K HA 0.797 5.118 4.320 0.000 0.000 0.251 210 K C -1.289 175.286 176.600 -0.040 0.000 0.934 210 K CA -0.814 55.456 56.287 -0.029 0.000 0.802 210 K CB 2.564 35.048 32.500 -0.027 0.000 1.171 210 K HN 0.366 nan 8.250 nan 0.000 0.426 211 V N 2.066 121.943 119.914 -0.062 0.000 2.817 211 V HA 0.441 4.561 4.120 0.000 0.000 0.303 211 V C -2.058 173.978 176.094 -0.097 0.000 1.151 211 V CA -0.550 61.707 62.300 -0.072 0.000 0.929 211 V CB 2.035 33.810 31.823 -0.081 0.000 1.030 211 V HN 0.771 nan 8.190 nan 0.000 0.427 212 D N 5.201 125.552 120.400 -0.081 0.000 2.471 212 D HA 0.467 5.107 4.640 0.000 0.000 0.245 212 D C -0.865 175.393 176.300 -0.071 0.000 1.116 212 D CA -0.444 53.501 54.000 -0.093 0.000 0.853 212 D CB 2.139 42.899 40.800 -0.067 0.000 1.123 212 D HN 0.395 nan 8.370 nan 0.000 0.540 213 K N 1.588 121.934 120.400 -0.089 0.000 2.206 213 K HA 0.276 4.596 4.320 0.000 0.000 0.264 213 K C 0.124 176.719 176.600 -0.009 0.000 0.967 213 K CA -0.677 55.584 56.287 -0.042 0.000 0.844 213 K CB 1.883 34.359 32.500 -0.042 0.000 1.099 213 K HN 0.180 nan 8.250 nan 0.000 0.441 214 K N 3.131 123.546 120.400 0.024 0.000 2.462 214 K HA 0.325 4.645 4.320 0.000 0.000 0.257 214 K C -0.131 176.522 176.600 0.089 0.000 1.062 214 K CA -0.378 55.943 56.287 0.057 0.000 0.923 214 K CB 0.411 32.939 32.500 0.046 0.000 1.210 214 K HN 0.438 nan 8.250 nan 0.000 0.502 215 I N 0.000 120.628 120.570 0.097 0.000 2.984 215 I HA 0.000 4.170 4.170 0.000 0.000 0.288 215 I CA 0.000 61.364 61.300 0.106 0.000 1.566 215 I CB 0.000 38.084 38.000 0.140 0.000 1.214 215 I HN 0.000 nan 8.210 nan 0.000 0.494